The Hartree-Fock Exchange for Crystalline Systems: The Implementation with an (All-Electron) Gaussian-Type Basis Set and Numerical Evidence with Reference to Perovskites.

Roberto Dovesi; K. Doll; Mauro Causà; Michel Rérat; Philippe D’Arco

doi:10.1021/acs.jctc.6c00118

April 29, 2026

The Hartree-Fock Exchange for Crystalline Systems: The Implementation with an (All-Electron) Gaussian-Type Basis Set and Numerical Evidence with Reference to Perovskites.

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Key Points

This research aims to analyze the Hartree-Fock exchange treatment in crystalline systems using a Gaussian-type basis set.
Describes implementation of Hartree-Fock exchange in periodic systems using Gaussian-type basis set.
Utilizes numerical evidence to evaluate performance with reference to KCrF and perovskite structures.
Demonstrates effective performance of Hartree-Fock exchange in crystalline systems.
Provides insights relevant to the study of perovskites, enhancing understanding of these materials.

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Implication

Assesses Hartree-Fock exchange performance in crystalline systems, indicating significant insights for materials science.

Abstract

The treatment of the Hartree-Fock exchange (HFX) series in periodic systems is described when a Gaussian-type basis set is adopted, and its performance is documented with reference to the KCrF

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Dovesi et al. (2026) studied this question.

synapsesocial.com/papers/69f594b171405d493afff7b4 https://doi.org/10.1021/acs.jctc.6c00118

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The Hartree-Fock Exchange for Crystalline Systems: The Implementation with an (All-Electron) Gaussian-Type Basis Set and Numerical Evidence with Reference to Perovskites.

Key Points

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Implication

Abstract

Discussion

Cite This Study

The Hartree-Fock Exchange for Crystalline Systems: The Implementation with an (All-Electron) Gaussian-Type Basis Set and Numerical Evidence with Reference to Perovskites.

Key Points

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Implication

Abstract

Discussion

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